methyl[(3-methylquinoxalin-2-yl)methyl][3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 412690
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(c(nc2c1cccc2)C)CN(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)CCCn1cccn1
• InChI: InChI=1S/C17H21N5/c1-14-17(20-16-8-4-3-7-15(16)19-14)13-21(2)10-6-12-22-11-5-9-18-22/h3-5,7-9,11H,6,10,12-13H2,1-2H3
• InChIKey: RETWCDKKBDDMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl][3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl][3-(pyrazol-1-yl)propyl]amine
• 别名: N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]-3-(1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5492182
• LogD (pH = 7.4): 1.1851634
• Log P: 1.7428578
• 摩尔折射率: 97.9202 cm^3
• 极化性: 34.907036 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6